Information card for entry 1546974

Structure parameters

• Formula: C63 H75 Er O3
• Calculated formula: C63 H75 Er O3
• SMILES: [Er]12345678Oc9c(C[c]%104[c]3([c]8([c]7([c]6([c]5%10C)Cc3c(O1)c(cc(c3)C)C13CC4CC(CC(C1)C4)C3)C)Cc1c(O2)c(cc(c1)C)C12CC3CC(CC(C1)C3)C2)C)cc(cc9C12CC3CC(CC(C1)C3)C2)C
• Title of publication: Comparisons of Lanthanide / Actinide +2 Ions in a Tris(aryloxide)arene Coordination Environment
• Authors of publication: Fieser, Megan E.; Palumbo, Chad T.; La Pierre, Henry Storms; Halter, Dominik P.; Voora, Vamsee K.; Ziller, Joseph W.; Furche, Filipp; Meyer, Karsten; Evans, William J.
• Journal of publication: Chem. Sci.
• Year of publication: 2017
• a: 12.7631 ± 0.0014 Å
• b: 15.646 ± 0.0017 Å
• c: 29.91 ± 0.003 Å
• α: 90°
• β: 96.4368 ± 0.0015°
• γ: 90°
• Cell volume: 5935.1 ± 1.1 ų
• Cell temperature: 133 ± 2 K
• Ambient diffraction temperature: 133 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0565
• Residual factor for significantly intense reflections: 0.0335
• Weighted residual factors for significantly intense reflections: 0.0672
• Weighted residual factors for all reflections included in the refinement: 0.0741
• Goodness-of-fit parameter for all reflections included in the refinement: 0.985
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No